ChemSpider 2D Image | 3-Isopropyl-4-methyl-1,3-thiazole-2(3H)-thione | C7H11NS2

3-Isopropyl-4-methyl-1,3-thiazole-2(3H)-thione

  • Molecular FormulaC7H11NS2
  • Average mass173.299 Da
  • Monoisotopic mass173.033295 Da
  • ChemSpider ID10557427

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(3H)-Thiazolethione, 4-methyl-3-(1-methylethyl)- [ACD/Index Name]
3-Isopropyl-4-methyl-1,3-thiazole-2(3H)-thione [ACD/IUPAC Name]
16486-32-1 [RN]
2(3H)-Thiazolethione, 4-methyl-3-(1-methylethyl)- (9CI)
2(3H)-Thiazolethione,4-methyl-3-(1-methylethyl)-(9CI)
2(3H)-THIAZOLETHIONE,4-METHYL-3-(ISOPROPYL)-
3-isopropyl-4-methylthiazole-2(3H)-thione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 235.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 96.1±22.6 °C
Index of Refraction: 1.619
Molar Refractivity: 51.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.78
ACD/KOC (pH 5.5): 203.36
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.78
ACD/KOC (pH 7.4): 203.36
Polar Surface Area: 61 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 145.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000664  (Modified Grain method)
    Subcooled liquid VP: 0.00223 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1837
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7835e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -1.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7446
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7913  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1099
   Biowin6 (MITI Non-Linear Model):   0.1119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3580
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.297 Pa (0.00223 mm Hg)
  Log Koa (Koawin est  ): 3.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  5.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000364 
       Mackay model           :  0.000807 
       Octanol/air (Koa) model:  4.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.3526 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.27
      Log Koc:  1.735 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.661 (BCF = 4.579)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000628 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.571  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment:
    Total removal:              23.00  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:               21.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            1.72         1000       
   Water     48.1            360          1000       
   Soil      50.7            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 157 hr

Click to predict properties on the Chemicalize site


Advertisement